(3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

C19H25FN4O3S — CID 41429915

IUPAC(3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H]1CCCCNC1=O
InChIInChI=1S/C19H25FN4O3S/c1-13(11-26-2)24-17(12-27-15-8-4-3-7-14(15)20)22-23-19(24)28-16-9-5-6-10-21-18(16)25/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,21,25)/t13-,16+/m1/s1
InChIKeyKMYUZXIPJJZSCJ-CJNGLKHVSA-N
MW408.50 g/mol
LogP2.96
Rot. Bonds8

About (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

(3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (PubChem CID 41429915) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
PubChem CID41429915
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name(3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H]1CCCCNC1=O
InChIInChI=1S/C19H25FN4O3S/c1-13(11-26-2)24-17(12-27-15-8-4-3-7-14(15)20)22-23-19(24)28-16-9-5-6-10-21-18(16)25/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,21,25)/t13-,16+/m1/s1
InChIKeyKMYUZXIPJJZSCJ-CJNGLKHVSA-N
XLogP2.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The IUPAC name of (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one (CID 41429915) is (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one.
What is the SMILES notation for (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The canonical SMILES for (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H]1CCCCNC1=O.
What is the InChIKey of (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
The InChIKey is KMYUZXIPJJZSCJ-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-13(11-26-2)24-17(12-27-15-8-4-3-7-14(15)20)22-23-19(24)28-16-9-5-6-10-21-18(16)25/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,21,25)/t13-,16+/m1/s1.
What are the key properties of (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one?
(3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one has a molecular weight of 408.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one is sourced from PubChem (CID 41429915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).